ITCMDBv1
IngredientID 9885

Aids180907

C23H22O6

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 4Ingredient: 1Target: 12Links: 16
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
9885
Core Entity Id
14155
Source Entity Count
1
Preferred Name
Aids180907
Name En
Pubchem Id
5495928
Smiles Canonical
CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C4=C(C(=C3)O)OC(C=C4)(C)C)O)C
Molecular Formula
C23H22O6
Molecular Weight
394.4230
Inchikey
HVXHJNVYRXRHNX-UHFFFAOYSA-N
Inchi
InChI=1S/C23H22O6/c1-11(2)5-6-12-14(24)9-17-19(20(12)26)21(27)18-13-7-8-23(3,4)29-22(13)15(25)10-16(18)28-17/h5,7-10,24-26H,6H2,1-4H3
Isomeric Smiles
CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C4=C(C(=C3)O)OC(C=C4)(C)C)O)C
Cas Id
Ob Score
45.3280
Mol Logp
4.7559
Num H Donors
3
Num H Acceptors
6
Num Rotatable Bonds
2
Drug Likeness
0.4280
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Aids180907
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aids180907
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aids180907
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5,9,11-Trihydroxy-3,3-dimethyl-10-(3-methyl-2-butenyl)pyrano(3,2-a)xanthen-12(3H)-one, 9ci
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,9,11-Trihydroxy-3,3-dimethyl-10-(3-methyl-2-butenyl)pyrano[3,2-a]xanthen-12(3H)-one, 9CI
Role
alias
Source
HERB_v2
Preferred
No
Name
5,9,11-trihydroxy-3,3-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-a]xanthen-12-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,9,11-trihydroxy-3,3-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-a]xanthen-12-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,8,12-trihydroxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-2,5-dihydro-1,10-dioxatetraphen-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6,8,12-trihydroxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-2,5-dihydro-1,10-dioxatetraphen-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
76996-28-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
76996-28-6
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:171874
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:171874
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL560332
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL560332
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL17056912
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL17056912
Role
alias
Source
itcmdb_public
Preferred
No
Name
garcinone B
Role
alias
Source
HERB_v2
Preferred
No
Name
garcinone B
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,9,11-trihydroxy-3,3-dimethyl-10-(3-methylbut-2-enyl)-12-pyrano[5,6-a]xanthenone
Role
alias
Source
TCMBank
Preferred
No
Name
5,9,11-trihydroxy-3,3-dimethyl-10-(3-methylbut-2-enyl)pyrano[5,6-a]xanthen-12-one
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-180907
Role
alias
Source
TCMBank
Preferred
No
Name
Pyrano[3,2-a]xanthen-12(3H)-one, 5,9,11-trihydroxy-3,3-dimethyl-10-(3-methyl-2-butenyl)-
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

5,9,11-Trihydroxy-3,3-dimethyl-10-(3-methyl-2-butenyl)pyrano(3,2-a)xanthen-12(3H)-one, 9ci5,9,11-Trihydroxy-3,3-dimethyl-10-(3-methyl-2-butenyl)pyrano[3,2-a]xanthen-12(3H)-one, 9CI5,9,11-trihydroxy-3,3-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-a]xanthen-12-one6,8,12-trihydroxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-2,5-dihydro-1,10-dioxatetraphen-5-one76996-28-6CHEBI:171874CHEMBL560332SCHEMBL17056912garcinone B5,9,11-trihydroxy-3,3-dimethyl-10-(3-methylbut-2-enyl)-12-pyrano[5,6-a]xanthenone5,9,11-trihydroxy-3,3-dimethyl-10-(3-methylbut-2-enyl)pyrano[5,6-a]xanthen-12-oneAIDS-180907Pyrano[3,2-a]xanthen-12(3H)-one, 5,9,11-trihydroxy-3,3-dimethyl-10-(3-methyl-2-butenyl)-

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN014935HBIN027350
Npass
NPC189473
Tcmid
8218
Tcmsp
MOL005465
Sym Map
SMIT07217
Pub Chem
5495928
Tcmbank
TCMBANKIN058800

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C23H22O6/c1-11(2)5-6-12-14(24)9-17-19(20(12)26)21(27)18-13-7-8-23(3,4)29-22(13)15(25)10-16(18)28-17/h5,7-10,24-26H,6H2,1-4H3
Mol Wt
394.4230000000001
Smiles
CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C4=C(C(=C3)O)OC(C=C4)(C)C)O)C
Mol Log P
4.755900000000004
Version
v1,v2
In Ch Ikey
HVXHJNVYRXRHNX-UHFFFAOYSA-N
Ob Score
45.32845.32835933
Suppress
0
Num Hdonors
3
Drug Likeness
0.428
Num Hacceptors
6
Isomeric Smiles
CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C4=C(C(=C3)O)OC(C=C4)(C)C)O)C
Molecule Weight
394.45
Canonical Smiles
CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C4=C(C(=C3)O)OC(C=C4)(C)C)O)C
Herb Alias Names
garcinone B76996-28-65,9,11-trihydroxy-3,3-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-a]xanthen-12-one5,9,11-Trihydroxy-3,3-dimethyl-10-(3-methyl-2-butenyl)pyrano[3,2-a]xanthen-12(3H)-one, 9CI6,8,12-trihydroxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-2,5-dihydro-1,10-dioxatetraphen-5-one5,9,11-trihydroxy-3,3-dimethyl-10-(3-methylbut-2-enyl)pyrano(3,2-a)xanthen-12-one5,9,11-Trihydroxy-3,3-dimethyl-10-(3-methyl-2-butenyl)pyrano(3,2-a)xanthen-12(3H)-one, 9ciCHEMBL560332SCHEMBL17056912CHEBI:171874
Molecular Weight
394.4 g/mol
Molecular Formula
C23H22O6
Molecular Formula
C23H22O6
Num Rotatable Bonds
2